3-{5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 525788
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)CC1c3c(CC1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-19(11-15-6-5-14-3-1-2-4-18(14)15)22-9-10-23-17(13-22)12-16(21-23)7-8-20(25)26/h1-4,12,15H,5-11,13H2,(H,25,26)
• InChIKey: LUNXZKHWYOZGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-[5-(2,3-dihydro-1H-inden-1-ylacetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.845355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.22701032
• LogD (pH = 7.4): -1.3533529
• Log P: 1.8897291
• 摩尔折射率: 108.2791 cm^3
• 极化性: 37.18172 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.13
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5